4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C54H46N4O4 — CID 137211640

IUPAC4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H46N4O4/c1-53(2,3)37-19-15-33(16-20-37)49-43-27-23-39(55-43)47(31-7-11-35(12-8-31)51(59)60)41-25-29-45(57-41)50(34-17-21-38(22-18-34)54(4,5)6)46-30-26-42(58-46)48(40-24-28-44(49)56-40)32-9-13-36(14-10-32)52(61)62/h7-30,55,58H,1-6H3,(H,59,60)(H,61,62)/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-
InChIKeyUDFNVTTVBKLMAT-CGBDAEPUSA-N
MW814.99 g/mol
LogP13.31
Rot. Bonds6

About 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 137211640) has the molecular formula C54H46N4O4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID137211640
Molecular FormulaC54H46N4O4
Molecular Weight814.99 g/mol
Exact Mass814.35
IUPAC Name4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H46N4O4/c1-53(2,3)37-19-15-33(16-20-37)49-43-27-23-39(55-43)47(31-7-11-35(12-8-31)51(59)60)41-25-29-45(57-41)50(34-17-21-38(22-18-34)54(4,5)6)46-30-26-42(58-46)48(40-24-28-44(49)56-40)32-9-13-36(14-10-32)52(61)62/h7-30,55,58H,1-6H3,(H,59,60)(H,61,62)/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-
InChIKeyUDFNVTTVBKLMAT-CGBDAEPUSA-N
XLogP13.31
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 513.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 137211640) is 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is UDFNVTTVBKLMAT-CGBDAEPUSA-N. The full InChI is InChI=1S/C54H46N4O4/c1-53(2,3)37-19-15-33(16-20-37)49-43-27-23-39(55-43)47(31-7-11-35(12-8-31)51(59)60)41-25-29-45(57-41)50(34-17-21-38(22-18-34)54(4,5)6)46-30-26-42(58-46)48(40-24-28-44(49)56-40)32-9-13-36(14-10-32)52(61)62/h7-30,55,58H,1-6H3,(H,59,60)(H,61,62)/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-.
What are the key properties of 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 814.99 g/mol, XLogP of 13.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 137211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).